propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C33H39N5O3 — CID 146405356

About propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146405356) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146405356
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N(C)CCN(C)C)cc3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C
• InChI: InChI=1S/C33H39N5O3/c1-9-28(39)35-27-18-24(11-10-21(27)4)30-29-22(5)26(33(40)41-20(2)3)19-34-32(29)36-31(30)23-12-14-25(15-13-23)38(8)17-16-37(6)7/h9-15,18-20H,1,16-17H2,2-8H3,(H,34,36)(H,35,39)
• InChIKey: XEBPMBNGIKDZBU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146405356) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3ccc(N(C)CCN(C)C)cc3)[nH]c3ncc(C(=O)OC(C)C)c(C)c23)ccc1C.

What is the InChIKey of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is XEBPMBNGIKDZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-9-28(39)35-27-18-24(11-10-21(27)4)30-29-22(5)26(33(40)41-20(2)3)19-34-32(29)36-31(30)23-12-14-25(15-13-23)38(8)17-16-37(6)7/h9-15,18-20H,1,16-17H2,2-8H3,(H,34,36)(H,35,39).

What are the key properties of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-4-methyl-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146405356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).